Entering Gaussian System, Link 0=g09 Input=CH2_3B1.inp Output=CH2_3B1.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-99947.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 99948. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Apr 4 18:16:36 2019, MaxMem= 13421772800 cpu: 1.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C H 1 RCH H 1 RCH 2 HCH Variables: RCH 1.08097 HCH 133.83742 NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 12 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 NucSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Apr 4 18:16:36 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.080973 3 1 0 0.779715 0.000000 -0.748698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.080973 0.000000 3 H 1.080973 1.988882 0.000000 Stoichiometry CH2(3) Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.105945 2 1 0 0.000000 0.994441 -0.317836 3 1 0 0.000000 -0.994441 -0.317836 --------------------------------------------------------------------- Rotational constants (GHZ): 1630.6118313 253.5385344 219.4214121 Leave Link 202 at Thu Apr 4 18:16:36 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 2 primitive shells out of 39 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.200207624013 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.200207624013 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.200207624013 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.200207624013 0.4690000000D-01 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.200207624013 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.200207624013 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.200207624013 0.4041000000D-01 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.200207624013 0.5500000000D+00 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.200207624013 0.1510000000D+00 0.1000000000D+01 Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 1.879221228374 -0.600622872038 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 1.879221228374 -0.600622872038 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 1.879221228374 -0.600622872038 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 1.879221228374 -0.600622872038 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 1.879221228374 -0.600622872038 0.1410000000D+00 0.1000000000D+01 Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 -1.879221228374 -0.600622872038 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 16 S 1 bf 34 - 34 0.000000000000 -1.879221228374 -0.600622872038 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.879221228374 -0.600622872038 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.879221228374 -0.600622872038 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 -1.879221228374 -0.600622872038 0.1410000000D+00 0.1000000000D+01 There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 41 basis functions, 65 primitive gaussians, 43 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1405196942 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Thu Apr 4 18:16:37 2019, MaxMem= 13421772800 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 41 RedAO= T EigKep= 1.04D-03 NBF= 18 4 7 12 NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12 Leave Link 302 at Thu Apr 4 18:16:37 2019, MaxMem= 13421772800 cpu: 3.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 18:16:37 2019, MaxMem= 13421772800 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -38.8712168354379 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) The electronic state of the initial guess is 3-B1. Leave Link 401 at Thu Apr 4 18:16:37 2019, MaxMem= 13421772800 cpu: 3.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1236311. IVT= 25563 IEndB= 25563 NGot= 13421772800 MDV= 13421546991 LenX= 13421546991 LenY= 13421544701 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -38.8985937515604 DIIS: error= 2.34D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -38.8985937515604 IErMin= 1 ErrMin= 2.34D-02 ErrMax= 2.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 3.04D-02 IDIUse=3 WtCom= 7.66D-01 WtEn= 2.34D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.128 Goal= None Shift= 0.000 GapD= 0.128 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.74D-03 MaxDP=8.82D-02 OVMax= 8.29D-02 Cycle 2 Pass 1 IDiag 1: E= -38.9091592799162 Delta-E= -0.010565528356 Rises=F Damp=T DIIS: error= 1.15D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -38.9091592799162 IErMin= 2 ErrMin= 1.15D-02 ErrMax= 1.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-03 BMatP= 3.04D-02 IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01 Coeff-Com: -0.495D+00 0.149D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.438D+00 0.144D+01 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=5.83D-03 MaxDP=6.72D-02 DE=-1.06D-02 OVMax= 1.26D-01 Cycle 3 Pass 1 IDiag 1: E= -38.9191494295049 Delta-E= -0.009990149589 Rises=F Damp=F DIIS: error= 1.09D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -38.9191494295049 IErMin= 3 ErrMin= 1.09D-02 ErrMax= 1.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-03 BMatP= 6.47D-03 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 Coeff-Com: -0.323D+00 0.605D+00 0.718D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.287D+00 0.539D+00 0.748D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.29D-03 MaxDP=6.12D-02 DE=-9.99D-03 OVMax= 7.89D-02 Cycle 4 Pass 1 IDiag 1: E= -38.9224653919591 Delta-E= -0.003315962454 Rises=F Damp=F DIIS: error= 2.17D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -38.9224653919591 IErMin= 4 ErrMin= 2.17D-03 ErrMax= 2.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-04 BMatP= 1.62D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 Coeff-Com: -0.103D+00 0.154D+00 0.268D+00 0.681D+00 Coeff-En: 0.000D+00 0.000D+00 0.774D-01 0.923D+00 Coeff: -0.101D+00 0.151D+00 0.263D+00 0.687D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.07D-03 MaxDP=4.25D-02 DE=-3.32D-03 OVMax= 3.23D-02 Cycle 5 Pass 1 IDiag 1: E= -38.9227668424647 Delta-E= -0.000301450506 Rises=F Damp=F DIIS: error= 1.04D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -38.9227668424647 IErMin= 5 ErrMin= 1.04D-03 ErrMax= 1.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-05 BMatP= 1.59D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02 Coeff-Com: -0.134D-01 0.107D-01-0.691D-02 0.202D+00 0.808D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.200D+00 0.800D+00 Coeff: -0.132D-01 0.106D-01-0.683D-02 0.202D+00 0.807D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.16D-03 MaxDP=4.33D-02 DE=-3.01D-04 OVMax= 2.29D-02 Cycle 6 Pass 1 IDiag 1: E= -38.9228311794432 Delta-E= -0.000064336978 Rises=F Damp=F DIIS: error= 7.08D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -38.9228311794432 IErMin= 6 ErrMin= 7.08D-04 ErrMax= 7.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 3.61D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.08D-03 Coeff-Com: 0.165D-01-0.276D-01-0.817D-01-0.155D+00 0.488D+00 0.760D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.357D+00 0.643D+00 Coeff: 0.164D-01-0.274D-01-0.811D-01-0.154D+00 0.487D+00 0.759D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.34D-03 MaxDP=2.72D-02 DE=-6.43D-05 OVMax= 1.12D-02 Cycle 7 Pass 1 IDiag 1: E= -38.9228814148805 Delta-E= -0.000050235437 Rises=F Damp=F DIIS: error= 1.98D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -38.9228814148805 IErMin= 7 ErrMin= 1.98D-04 ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-07 BMatP= 1.84D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 Coeff-Com: 0.798D-02-0.138D-01-0.168D-01-0.512D-01 0.658D-01 0.213D+00 Coeff-Com: 0.795D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.639D-01 Coeff-En: 0.936D+00 Coeff: 0.796D-02-0.138D-01-0.167D-01-0.511D-01 0.657D-01 0.213D+00 Coeff: 0.795D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=3.03D-04 MaxDP=5.90D-03 DE=-5.02D-05 OVMax= 2.01D-03 Cycle 8 Pass 1 IDiag 1: E= -38.9228829696105 Delta-E= -0.000001554730 Rises=F Damp=F DIIS: error= 8.42D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -38.9228829696105 IErMin= 8 ErrMin= 8.42D-05 ErrMax= 8.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-08 BMatP= 8.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.307D-02 0.653D-02 0.991D-02-0.307D-01-0.287D-01 Coeff-Com: 0.172D+00 0.873D+00 Coeff: 0.138D-02-0.307D-02 0.653D-02 0.991D-02-0.307D-01-0.287D-01 Coeff: 0.172D+00 0.873D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=6.05D-05 MaxDP=1.10D-03 DE=-1.55D-06 OVMax= 5.84D-04 Cycle 9 Pass 1 IDiag 1: E= -38.9228831746515 Delta-E= -0.000000205041 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -38.9228831746515 IErMin= 9 ErrMin= 1.55D-05 ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-09 BMatP= 9.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-03-0.817D-03 0.154D-02 0.496D-02-0.336D-02-0.155D-01 Coeff-Com: -0.342D-01 0.165D+00 0.882D+00 Coeff: 0.312D-03-0.817D-03 0.154D-02 0.496D-02-0.336D-02-0.155D-01 Coeff: -0.342D-01 0.165D+00 0.882D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=8.21D-06 MaxDP=1.37D-04 DE=-2.05D-07 OVMax= 1.46D-04 Cycle 10 Pass 1 IDiag 1: E= -38.9228831900078 Delta-E= -0.000000015356 Rises=F Damp=F DIIS: error= 6.40D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -38.9228831900078 IErMin=10 ErrMin= 6.40D-06 ErrMax= 6.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-10 BMatP= 7.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-03-0.405D-03-0.999D-03-0.652D-03 0.389D-02 0.194D-02 Coeff-Com: -0.170D-01-0.708D-01-0.102D-03 0.108D+01 Coeff: 0.223D-03-0.405D-03-0.999D-03-0.652D-03 0.389D-02 0.194D-02 Coeff: -0.170D-01-0.708D-01-0.102D-03 0.108D+01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=2.97D-05 DE=-1.54D-08 OVMax= 3.15D-05 Cycle 11 Pass 1 IDiag 1: E= -38.9228831913401 Delta-E= -0.000000001332 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -38.9228831913401 IErMin=11 ErrMin= 1.51D-06 ErrMax= 1.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-11 BMatP= 6.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.743D-04-0.135D-03-0.199D-03-0.138D-04 0.789D-03 0.681D-03 Coeff-Com: -0.242D-03-0.149D-01-0.622D-01 0.154D+00 0.922D+00 Coeff: 0.743D-04-0.135D-03-0.199D-03-0.138D-04 0.789D-03 0.681D-03 Coeff: -0.242D-03-0.149D-01-0.622D-01 0.154D+00 0.922D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=2.65D-05 DE=-1.33D-09 OVMax= 1.15D-05 Cycle 12 Pass 1 IDiag 1: E= -38.9228831914382 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 6.03D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -38.9228831914382 IErMin=12 ErrMin= 6.03D-07 ErrMax= 6.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-12 BMatP= 6.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-04-0.256D-04 0.371D-04 0.986D-04-0.122D-05 0.387D-04 Coeff-Com: 0.168D-02 0.270D-02-0.199D-01-0.534D-01 0.188D+00 0.881D+00 Coeff: 0.123D-04-0.256D-04 0.371D-04 0.986D-04-0.122D-05 0.387D-04 Coeff: 0.168D-02 0.270D-02-0.199D-01-0.534D-01 0.188D+00 0.881D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=3.82D-07 MaxDP=6.21D-06 DE=-9.81D-11 OVMax= 3.85D-06 Cycle 13 Pass 1 IDiag 1: E= -38.9228831914510 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -38.9228831914510 IErMin=13 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-13 BMatP= 6.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-05-0.372D-05 0.778D-05 0.631D-05-0.701D-05 0.330D-05 Coeff-Com: 0.105D-03 0.821D-03 0.200D-02-0.870D-02-0.514D-01 0.291D-01 Coeff-Com: 0.103D+01 Coeff: 0.155D-05-0.372D-05 0.778D-05 0.631D-05-0.701D-05 0.330D-05 Coeff: 0.105D-03 0.821D-03 0.200D-02-0.870D-02-0.514D-01 0.291D-01 Coeff: 0.103D+01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=7.84D-08 MaxDP=1.35D-06 DE=-1.28D-11 OVMax= 6.39D-07 Cycle 14 Pass 1 IDiag 1: E= -38.9228831914516 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.85D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -38.9228831914516 IErMin=14 ErrMin= 1.85D-08 ErrMax= 1.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-15 BMatP= 2.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-06-0.663D-06-0.621D-05-0.826D-05 0.983D-05 0.906D-05 Coeff-Com: -0.101D-03-0.425D-03 0.636D-03 0.469D-02-0.439D-02-0.556D-01 Coeff-Com: -0.104D+00 0.116D+01 Coeff: 0.465D-06-0.663D-06-0.621D-05-0.826D-05 0.983D-05 0.906D-05 Coeff: -0.101D-03-0.425D-03 0.636D-03 0.469D-02-0.439D-02-0.556D-01 Coeff: -0.104D+00 0.116D+01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=7.20D-09 MaxDP=1.25D-07 DE=-5.83D-13 OVMax= 1.08D-07 SCF Done: E(ROHF) = -38.9228831915 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0012 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 3.887628213514D+01 PE=-1.027200207697D+02 EE= 1.878033574885D+01 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Thu Apr 4 18:16:38 2019, MaxMem= 13421772800 cpu: 10.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 9.49D-05 Largest core mixing into a valence orbital is 2.42D-05 Largest valence mixing into a core orbital is 1.43D-04 Largest core mixing into a valence orbital is 5.75D-05 Range of M.O.s used for correlation: 2 41 NBasis= 41 NAE= 5 NBE= 3 NFC= 1 NFV= 0 NROrb= 40 NOA= 4 NOB= 2 NVA= 36 NVB= 38 **** Warning!!: The largest alpha MO coefficient is 0.10979388D+02 **** Warning!!: The largest beta MO coefficient is 0.10033169D+02 Singles contribution to E2= -0.2820465115D-02 Leave Link 801 at Thu Apr 4 18:16:38 2019, MaxMem= 13421772800 cpu: 3.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 13421573141 LASXX= 30213 LTotXX= 30213 LenRXX= 63640 LTotAB= 33427 MaxLAS= 110560 LenRXY= 0 NonZer= 93853 LenScr= 720896 LnRSAI= 110560 LnScr1= 720896 LExtra= 0 Total= 1615992 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 2 LenV= 13421573141 LASXX= 16161 LTotXX= 16161 LenRXX= 30606 LTotAB= 14445 MaxLAS= 55280 LenRXY= 0 NonZer= 46767 LenScr= 720896 LnRSAI= 55280 LnScr1= 720896 LExtra= 0 Total= 1527678 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 2. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7838643219D-02 E2= -0.2028520481D-01 alpha-beta T2 = 0.2645485754D-01 E2= -0.7679877652D-01 beta-beta T2 = 0.7076373674D-03 E2= -0.1966828770D-02 ANorm= 0.1018335964D+01 E2 = -0.1018712752D+00 EUMP2 = -0.39024754466671D+02 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.38922883191D+02 E(PMP2)= -0.39024754467D+02 Leave Link 804 at Thu Apr 4 18:16:38 2019, MaxMem= 13421772800 cpu: 3.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1195296. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. MP4(R+Q)= 0.19379716D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.4518533D-02 conv= 1.00D-05. RLE energy= -0.1001394906 E3= -0.17602909D-01 EROMP3= -0.39042357376D+02 E4(SDQ)= -0.26759474D-02 ROMP4(SDQ)= -0.39045033323D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.10010692 E(Corr)= -39.022990109 NORM(A)= 0.10176059D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.3216892D-01 conv= 1.00D-05. RLE energy= -0.1027079000 DE(Corr)= -0.11742079 E(CORR)= -39.040303983 Delta=-1.73D-02 NORM(A)= 0.10185802D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.1804744D-01 conv= 1.00D-05. RLE energy= -0.1102478497 DE(Corr)= -0.11797064 E(CORR)= -39.040853827 Delta=-5.50D-04 NORM(A)= 0.10219256D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 7.4303080D-02 conv= 1.00D-05. RLE energy= -0.1371546013 DE(Corr)= -0.11980158 E(CORR)= -39.042684772 Delta=-1.83D-03 NORM(A)= 0.10384177D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 8.4130413D-02 conv= 1.00D-05. RLE energy= -0.1262174571 DE(Corr)= -0.12616464 E(CORR)= -39.049047827 Delta=-6.36D-03 NORM(A)= 0.10310013D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.9370947D-02 conv= 1.00D-05. RLE energy= -0.1228668603 DE(Corr)= -0.12365025 E(CORR)= -39.046533442 Delta= 2.51D-03 NORM(A)= 0.10289672D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 4.5835439D-04 conv= 1.00D-05. RLE energy= -0.1229083604 DE(Corr)= -0.12287997 E(CORR)= -39.045763162 Delta= 7.70D-04 NORM(A)= 0.10290039D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.9884942D-04 conv= 1.00D-05. RLE energy= -0.1228844297 DE(Corr)= -0.12289221 E(CORR)= -39.045775401 Delta=-1.22D-05 NORM(A)= 0.10289850D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 5.5429086D-05 conv= 1.00D-05. RLE energy= -0.1228857782 DE(Corr)= -0.12288534 E(CORR)= -39.045768530 Delta= 6.87D-06 NORM(A)= 0.10289855D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.9380662D-05 conv= 1.00D-05. RLE energy= -0.1228855548 DE(Corr)= -0.12288560 E(CORR)= -39.045768787 Delta=-2.57D-07 NORM(A)= 0.10289853D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 6.9053123D-06 conv= 1.00D-05. RLE energy= -0.1228856214 DE(Corr)= -0.12288556 E(CORR)= -39.045768749 Delta= 3.83D-08 NORM(A)= 0.10289855D+01 CI/CC converged in 11 iterations to DelEn= 3.83D-08 Conv= 1.00D-07 ErrA1= 6.91D-06 Conv= 1.00D-05 Largest amplitude= 2.71D-02 Time for triples= 962.44 seconds. T4(CCSD)= -0.23355521D-02 T5(CCSD)= 0.29332893D-04 CCSD(T)= -0.39048074968D+02 Discarding MO integrals. Leave Link 913 at Thu Apr 4 18:17:25 2019, MaxMem= 13421772800 cpu: 1099.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) The electronic state is 3-B1. Alpha occ. eigenvalues -- -11.27314 -0.94246 -0.62511 -0.44784 -0.40170 Alpha virt. eigenvalues -- 0.03799 0.05617 0.11148 0.11597 0.15978 Alpha virt. eigenvalues -- 0.17339 0.24411 0.29877 0.34490 0.39374 Alpha virt. eigenvalues -- 0.40772 0.46020 0.48986 0.51546 0.51768 Alpha virt. eigenvalues -- 0.54054 0.60700 0.63645 0.64287 0.85500 Alpha virt. eigenvalues -- 0.85733 0.97226 1.08072 1.41592 1.51319 Alpha virt. eigenvalues -- 1.58579 1.61078 1.67784 1.76361 1.99464 Alpha virt. eigenvalues -- 2.00361 2.29986 2.31255 2.36741 2.82234 Alpha virt. eigenvalues -- 3.01861 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -11.27314 -0.94246 -0.62511 -0.44784 -0.40170 1 1 C 1S 0.99781 -0.18216 0.00000 -0.08200 0.00000 2 2S 0.01922 0.37714 0.00000 0.20803 0.00000 3 3S -0.02563 0.27487 0.00000 0.35104 0.00000 4 4S -0.00601 -0.03203 0.00000 0.04587 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.62318 6 5PY 0.00000 0.00000 0.43431 0.00000 0.00000 7 5PZ -0.00113 -0.11898 0.00000 0.56387 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.47669 9 6PY 0.00000 0.00000 0.04269 0.00000 0.00000 10 6PZ 0.00330 -0.05075 0.00000 0.40261 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.04886 12 7PY 0.00000 0.00000 -0.03475 0.00000 0.00000 13 7PZ 0.00076 -0.00495 0.00000 0.02893 0.00000 14 8D 0 -0.00045 -0.00342 0.00000 0.01519 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00689 16 8D-1 0.00000 0.00000 -0.02324 0.00000 0.00000 17 8D+2 -0.00089 -0.01010 0.00000 0.02162 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00093 0.01230 0.00000 -0.00873 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00131 21 9D-1 0.00000 0.00000 0.02770 0.00000 0.00000 22 9D+2 0.00202 0.01781 0.00000 0.00464 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00016 0.25681 0.33737 -0.11519 0.00000 25 2S 0.01210 0.06788 0.26858 -0.08775 0.00000 26 3S 0.00102 0.00967 0.03922 -0.00626 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.02129 28 4PY 0.00051 -0.02808 -0.01697 0.00719 0.00000 29 4PZ -0.00039 0.00939 0.01230 0.01480 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00177 31 5PY -0.00326 0.00082 -0.05145 -0.00227 0.00000 32 5PZ 0.00178 0.00970 0.01232 -0.01483 0.00000 33 3 H 1S 0.00016 0.25681 -0.33737 -0.11519 0.00000 34 2S 0.01210 0.06788 -0.26858 -0.08775 0.00000 35 3S 0.00102 0.00967 -0.03922 -0.00626 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 0.02129 37 4PY -0.00051 0.02808 -0.01697 -0.00719 0.00000 38 4PZ -0.00039 0.00939 -0.01230 0.01480 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00177 40 5PY 0.00326 -0.00082 -0.05145 0.00227 0.00000 41 5PZ 0.00178 0.00970 -0.01232 -0.01483 0.00000 6 7 8 9 10 (A1)--V (B2)--V (A1)--V (B1)--V (B2)--V Eigenvalues -- 0.03799 0.05617 0.11148 0.11597 0.15978 1 1 C 1S -0.03470 0.00000 0.01643 0.00000 0.00000 2 2S 0.04072 0.00000 0.00681 0.00000 0.00000 3 3S 0.86486 0.00000 -0.60197 0.00000 0.00000 4 4S 2.86371 0.00000 -0.99733 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 -0.15163 0.00000 6 5PY 0.00000 -0.06496 0.00000 0.00000 0.11610 7 5PZ -0.02106 0.00000 -0.12576 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 -0.26538 0.00000 9 6PY 0.00000 -0.36506 0.00000 0.00000 -1.68270 10 6PZ -0.25400 0.00000 -0.03272 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 1.23859 0.00000 12 7PY 0.00000 -1.82866 0.00000 0.00000 -4.67872 13 7PZ -0.37601 0.00000 1.38071 0.00000 0.00000 14 8D 0 -0.00024 0.00000 0.01057 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00822 0.00000 16 8D-1 0.00000 -0.00232 0.00000 0.00000 -0.01462 17 8D+2 0.00124 0.00000 -0.00011 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.02095 0.00000 -0.10511 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 -0.06298 0.00000 21 9D-1 0.00000 0.05804 0.00000 0.00000 0.38676 22 9D+2 -0.08971 0.00000 -0.00642 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00154 -0.01977 0.02722 0.00000 0.08754 25 2S -0.75228 0.54784 0.57850 0.00000 3.15156 26 3S -1.59311 4.09824 0.31883 0.00000 5.22588 27 4PX 0.00000 0.00000 0.00000 0.00969 0.00000 28 4PY -0.00645 0.00493 -0.00849 0.00000 -0.02054 29 4PZ 0.00077 -0.00672 0.01321 0.00000 -0.00036 30 5PX 0.00000 0.00000 0.00000 -0.15797 0.00000 31 5PY 0.20449 -0.13823 -0.15963 0.00000 -0.66368 32 5PZ -0.06109 0.09744 -0.14913 0.00000 0.24221 33 3 H 1S 0.00154 0.01977 0.02722 0.00000 -0.08754 34 2S -0.75228 -0.54784 0.57850 0.00000 -3.15156 35 3S -1.59311 -4.09824 0.31883 0.00000 -5.22588 36 4PX 0.00000 0.00000 0.00000 0.00969 0.00000 37 4PY 0.00645 0.00493 0.00849 0.00000 -0.02054 38 4PZ 0.00077 0.00672 0.01321 0.00000 0.00036 39 5PX 0.00000 0.00000 0.00000 -0.15797 0.00000 40 5PY -0.20449 -0.13823 0.15963 0.00000 -0.66368 41 5PZ -0.06109 -0.09744 -0.14913 0.00000 -0.24221 11 12 13 14 15 (A1)--V (A1)--V (B2)--V (A2)--V (A1)--V Eigenvalues -- 0.17339 0.24411 0.29877 0.34490 0.39374 1 1 C 1S 0.03552 0.06733 0.00000 0.00000 -0.01997 2 2S -0.25681 -0.12403 0.00000 0.00000 0.01704 3 3S 2.22084 0.18110 0.00000 0.00000 0.66772 4 4S 7.31211 -0.69638 0.00000 0.00000 1.47800 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 -0.26719 0.00000 0.00000 7 5PZ 0.02069 0.14372 0.00000 0.00000 -0.15056 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 -1.00098 0.00000 0.00000 10 6PZ -0.70158 -0.23243 0.00000 0.00000 -1.35410 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 -0.02042 0.00000 0.00000 13 7PZ -0.69971 -0.04832 0.00000 0.00000 -0.59760 14 8D 0 0.00860 -0.03331 0.00000 0.00000 -0.01912 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 -0.01525 0.00000 0.00000 17 8D+2 0.01427 -0.04511 0.00000 0.00000 -0.04067 18 8D-2 0.00000 0.00000 0.00000 0.04985 0.00000 19 9D 0 -0.21379 0.29376 0.00000 0.00000 -0.07972 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.27287 0.00000 0.00000 22 9D+2 -0.42883 0.22505 0.00000 0.00000 0.44336 23 9D-2 0.00000 0.00000 0.00000 -0.37562 0.00000 24 2 H 1S -0.05340 0.14326 0.06119 0.00000 -0.00674 25 2S -2.85473 0.73712 1.53307 0.00000 -0.96294 26 3S -2.12107 -0.13476 -0.85409 0.00000 -0.31287 27 4PX 0.00000 0.00000 0.00000 -0.01555 0.00000 28 4PY 0.01490 0.00532 -0.01071 0.00000 0.01533 29 4PZ -0.00751 0.00425 0.00437 0.00000 -0.02590 30 5PX 0.00000 0.00000 0.00000 1.18525 0.00000 31 5PY 0.60616 0.74133 0.13652 0.00000 0.44878 32 5PZ -0.39834 0.30443 -0.55331 0.00000 1.01238 33 3 H 1S -0.05340 0.14326 -0.06119 0.00000 -0.00674 34 2S -2.85473 0.73712 -1.53307 0.00000 -0.96294 35 3S -2.12107 -0.13476 0.85409 0.00000 -0.31287 36 4PX 0.00000 0.00000 0.00000 0.01555 0.00000 37 4PY -0.01490 -0.00532 -0.01071 0.00000 -0.01533 38 4PZ -0.00751 0.00425 -0.00437 0.00000 -0.02590 39 5PX 0.00000 0.00000 0.00000 -1.18525 0.00000 40 5PY -0.60616 -0.74133 0.13652 0.00000 -0.44878 41 5PZ -0.39834 0.30443 0.55331 0.00000 1.01238 16 17 18 19 20 (B1)--V (B2)--V (A1)--V (B2)--V (B1)--V Eigenvalues -- 0.40772 0.46020 0.48986 0.51546 0.51768 1 1 C 1S 0.00000 0.00000 -0.04627 0.00000 0.00000 2 2S 0.00000 0.00000 -0.07650 0.00000 0.00000 3 3S 0.00000 0.00000 2.61957 0.00000 0.00000 4 4S 0.00000 0.00000 4.12917 0.00000 0.00000 5 5PX 0.09807 0.00000 0.00000 0.00000 -0.23274 6 5PY 0.00000 -0.14026 0.00000 0.03937 0.00000 7 5PZ 0.00000 0.00000 -0.17575 0.00000 0.00000 8 6PX 0.91113 0.00000 0.00000 0.00000 -1.39810 9 6PY 0.00000 -3.61419 0.00000 -5.59762 0.00000 10 6PZ 0.00000 0.00000 -1.36435 0.00000 0.00000 11 7PX 0.32667 0.00000 0.00000 0.00000 -0.59633 12 7PY 0.00000 -3.21932 0.00000 -1.68324 0.00000 13 7PZ 0.00000 0.00000 -0.94600 0.00000 0.00000 14 8D 0 0.00000 0.00000 -0.04216 0.00000 0.00000 15 8D+1 -0.00684 0.00000 0.00000 0.00000 -0.04388 16 8D-1 0.00000 0.05562 0.00000 0.00321 0.00000 17 8D+2 0.00000 0.00000 -0.01345 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.58605 0.00000 0.00000 20 9D+1 0.48927 0.00000 0.00000 0.00000 1.15109 21 9D-1 0.00000 0.54815 0.00000 1.64229 0.00000 22 9D+2 0.00000 0.00000 -0.98120 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 -0.03806 0.09766 -0.03761 0.00000 25 2S 0.00000 5.31535 -3.13935 9.06658 0.00000 26 3S 0.00000 2.81055 -0.83670 1.42419 0.00000 27 4PX 0.01972 0.00000 0.00000 0.00000 -0.02996 28 4PY 0.00000 -0.02845 0.00752 0.01179 0.00000 29 4PZ 0.00000 -0.00953 -0.01972 0.01693 0.00000 30 5PX -0.86693 0.00000 0.00000 0.00000 1.43642 31 5PY 0.00000 -0.58430 0.53823 -3.48614 0.00000 32 5PZ 0.00000 1.29711 0.55678 0.32464 0.00000 33 3 H 1S 0.00000 0.03806 0.09766 0.03761 0.00000 34 2S 0.00000 -5.31535 -3.13935 -9.06658 0.00000 35 3S 0.00000 -2.81055 -0.83670 -1.42419 0.00000 36 4PX 0.01972 0.00000 0.00000 0.00000 -0.02996 37 4PY 0.00000 -0.02845 -0.00752 0.01179 0.00000 38 4PZ 0.00000 0.00953 -0.01972 -0.01693 0.00000 39 5PX -0.86693 0.00000 0.00000 0.00000 1.43642 40 5PY 0.00000 -0.58430 -0.53823 -3.48614 0.00000 41 5PZ 0.00000 -1.29711 0.55678 -0.32464 0.00000 21 22 23 24 25 (A1)--V (A1)--V (B2)--V (A2)--V (A1)--V Eigenvalues -- 0.54054 0.60700 0.63645 0.64287 0.85500 1 1 C 1S -0.12623 -0.08590 0.00000 0.00000 0.05580 2 2S -0.14017 0.05720 0.00000 0.00000 -0.45621 3 3S 9.13114 6.18254 0.00000 0.00000 -0.08134 4 4S 5.67081 1.07200 0.00000 0.00000 -1.77439 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 -0.18712 0.00000 0.00000 7 5PZ 0.08463 -0.25522 0.00000 0.00000 -0.76135 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 -5.65995 0.00000 0.00000 10 6PZ -0.92117 -2.15360 0.00000 0.00000 2.16335 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 -0.74166 0.00000 0.00000 13 7PZ -0.30408 -0.36252 0.00000 0.00000 -0.05606 14 8D 0 0.01090 -0.01708 0.00000 0.00000 -0.06117 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.03522 0.00000 0.00000 17 8D+2 -0.04045 0.00833 0.00000 0.00000 -0.13515 18 8D-2 0.00000 0.00000 0.00000 -0.05557 0.00000 19 9D 0 -1.12644 1.39401 0.00000 0.00000 -0.15257 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 -1.30083 0.00000 0.00000 22 9D+2 -0.93925 1.17958 0.00000 0.00000 0.53535 23 9D-2 0.00000 0.00000 0.00000 2.66329 0.00000 24 2 H 1S 0.06383 -0.21850 0.09734 0.00000 0.48175 25 2S -6.48566 -2.57946 7.37712 0.00000 0.66653 26 3S -1.16327 -0.40551 0.85487 0.00000 0.42530 27 4PX 0.00000 0.00000 0.00000 0.01628 0.00000 28 4PY 0.01616 -0.02797 0.00369 0.00000 0.04924 29 4PZ 0.00587 -0.00976 -0.01683 0.00000 -0.06656 30 5PX 0.00000 0.00000 0.00000 -2.07298 0.00000 31 5PY 1.72441 2.50718 -2.98342 0.00000 -0.18510 32 5PZ -1.75102 0.41232 2.51948 0.00000 -0.53161 33 3 H 1S 0.06383 -0.21850 -0.09734 0.00000 0.48175 34 2S -6.48566 -2.57946 -7.37712 0.00000 0.66653 35 3S -1.16327 -0.40551 -0.85487 0.00000 0.42530 36 4PX 0.00000 0.00000 0.00000 -0.01628 0.00000 37 4PY -0.01616 0.02797 0.00369 0.00000 -0.04924 38 4PZ 0.00587 -0.00976 0.01683 0.00000 -0.06656 39 5PX 0.00000 0.00000 0.00000 2.07298 0.00000 40 5PY -1.72441 -2.50718 -2.98342 0.00000 0.18510 41 5PZ -1.75102 0.41232 -2.51948 0.00000 -0.53161 26 27 28 29 30 (B1)--V (B2)--V (A1)--V (B2)--V (A2)--V Eigenvalues -- 0.85733 0.97226 1.08072 1.41592 1.51319 1 1 C 1S 0.00000 0.00000 0.01559 0.00000 0.00000 2 2S 0.00000 0.00000 -0.45569 0.00000 0.00000 3 3S 0.00000 0.00000 4.32456 0.00000 0.00000 4 4S 0.00000 0.00000 1.05918 0.00000 0.00000 5 5PX -1.01067 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.87308 0.00000 0.45212 0.00000 7 5PZ 0.00000 0.00000 0.64516 0.00000 0.00000 8 6PX 2.38520 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 -5.12964 0.00000 -8.19604 0.00000 10 6PZ 0.00000 0.00000 -3.01539 0.00000 0.00000 11 7PX -0.21858 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 -0.66265 0.00000 -1.86869 0.00000 13 7PZ 0.00000 0.00000 -0.38676 0.00000 0.00000 14 8D 0 0.00000 0.00000 -0.08754 0.00000 0.00000 15 8D+1 -0.00997 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.29743 0.00000 -0.56362 0.00000 17 8D+2 0.00000 0.00000 -0.40773 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.75743 19 9D 0 0.00000 0.00000 1.48556 0.00000 0.00000 20 9D+1 -0.42579 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 -0.22686 0.00000 2.26046 0.00000 22 9D+2 0.00000 0.00000 1.44498 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 1.03930 24 2 H 1S 0.00000 -0.28417 0.62212 0.95077 0.00000 25 2S 0.00000 5.85402 -2.49655 9.17369 0.00000 26 3S 0.00000 0.15841 -0.18850 1.42674 0.00000 27 4PX -0.07199 0.00000 0.00000 0.00000 -0.43642 28 4PY 0.00000 -0.23738 0.25769 -0.06116 0.00000 29 4PZ 0.00000 0.13210 -0.11256 -0.11875 0.00000 30 5PX -0.84483 0.00000 0.00000 0.00000 -0.32866 31 5PY 0.00000 -1.31932 1.69336 -2.33372 0.00000 32 5PZ 0.00000 1.11987 1.07881 0.73064 0.00000 33 3 H 1S 0.00000 0.28417 0.62212 -0.95077 0.00000 34 2S 0.00000 -5.85402 -2.49655 -9.17369 0.00000 35 3S 0.00000 -0.15841 -0.18850 -1.42674 0.00000 36 4PX -0.07199 0.00000 0.00000 0.00000 0.43642 37 4PY 0.00000 -0.23738 -0.25769 -0.06116 0.00000 38 4PZ 0.00000 -0.13210 -0.11256 0.11875 0.00000 39 5PX -0.84483 0.00000 0.00000 0.00000 0.32866 40 5PY 0.00000 -1.31932 -1.69336 -2.33372 0.00000 41 5PZ 0.00000 -1.11987 1.07881 -0.73064 0.00000 31 32 33 34 35 (B1)--V (A1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 1.58579 1.61078 1.67784 1.76361 1.99464 1 1 C 1S 0.00000 -0.03710 -0.12953 0.00000 -0.15053 2 2S 0.00000 -0.51423 -1.78047 0.00000 -1.78421 3 3S 0.00000 2.25918 10.41801 0.00000 10.70668 4 4S 0.00000 1.37761 3.93007 0.00000 2.52288 5 5PX 0.10612 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.10631 0.00000 7 5PZ 0.00000 -0.00465 0.04297 0.00000 -0.16112 8 6PX 0.04230 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 -5.31973 0.00000 10 6PZ 0.00000 0.27117 -2.02459 0.00000 -1.93560 11 7PX -0.05530 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 -0.06372 0.00000 13 7PZ 0.00000 -0.12884 -0.51702 0.00000 -0.10607 14 8D 0 0.00000 0.91302 -0.34303 0.00000 0.39022 15 8D+1 0.97354 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.26589 0.00000 17 8D+2 0.00000 -0.00343 0.65193 0.00000 -0.52553 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 -1.19369 -0.24689 0.00000 -0.38209 20 9D+1 -0.52890 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.74072 0.00000 22 9D+2 0.00000 -0.85350 -1.34621 0.00000 -0.49643 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 -0.12539 -0.27386 0.85706 -0.72901 25 2S 0.00000 -1.58559 -5.98772 5.72599 -5.16006 26 3S 0.00000 -0.22297 -0.70071 -0.12832 -0.45416 27 4PX -0.32472 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 -0.05900 0.19791 0.35305 0.22608 29 4PZ 0.00000 -0.34454 -0.13307 0.54536 0.52491 30 5PX 0.07913 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 -0.12511 1.43853 -2.09778 1.68231 32 5PZ 0.00000 -0.53170 -0.63848 0.39847 -0.96914 33 3 H 1S 0.00000 -0.12539 -0.27386 -0.85706 -0.72901 34 2S 0.00000 -1.58559 -5.98772 -5.72599 -5.16006 35 3S 0.00000 -0.22297 -0.70071 0.12832 -0.45416 36 4PX -0.32472 0.00000 0.00000 0.00000 0.00000 37 4PY 0.00000 0.05900 -0.19791 0.35305 -0.22608 38 4PZ 0.00000 -0.34454 -0.13307 -0.54536 0.52491 39 5PX 0.07913 0.00000 0.00000 0.00000 0.00000 40 5PY 0.00000 0.12511 -1.43853 -2.09778 -1.68231 41 5PZ 0.00000 -0.53170 -0.63848 -0.39847 -0.96914 36 37 38 39 40 (B1)--V (B2)--V (A2)--V (A1)--V (B2)--V Eigenvalues -- 2.00361 2.29986 2.31255 2.36741 2.82234 1 1 C 1S 0.00000 0.00000 0.00000 -0.10499 0.00000 2 2S 0.00000 0.00000 0.00000 -1.72769 0.00000 3 3S 0.00000 0.00000 0.00000 6.79302 0.00000 4 4S 0.00000 0.00000 0.00000 1.85760 0.00000 5 5PX -0.31675 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.67090 0.00000 0.00000 1.35191 7 5PZ 0.00000 0.00000 0.00000 0.42330 0.00000 8 6PX 0.43115 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 -5.00966 0.00000 0.00000 2.77291 10 6PZ 0.00000 0.00000 0.00000 -1.20288 0.00000 11 7PX 0.24696 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 -0.72262 0.00000 0.00000 0.31131 13 7PZ 0.00000 0.00000 0.00000 -0.23589 0.00000 14 8D 0 0.00000 0.00000 0.00000 -0.47250 0.00000 15 8D+1 0.69114 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.87097 0.00000 0.00000 -1.27917 17 8D+2 0.00000 0.00000 0.00000 -0.36072 0.00000 18 8D-2 0.00000 0.00000 1.16324 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 -0.17938 0.00000 20 9D+1 -0.36151 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.33795 0.00000 0.00000 -0.04524 22 9D+2 0.00000 0.00000 0.00000 -0.53081 0.00000 23 9D-2 0.00000 0.00000 -0.71723 0.00000 0.00000 24 2 H 1S 0.00000 0.64214 0.00000 -0.39263 -1.32112 25 2S 0.00000 5.27306 0.00000 -3.21912 -2.51937 26 3S 0.00000 0.64472 0.00000 -0.39388 -0.09339 27 4PX 0.79129 0.00000 -0.83550 0.00000 0.00000 28 4PY 0.00000 0.19764 0.00000 -0.71983 1.13546 29 4PZ 0.00000 -0.67303 0.00000 -0.29458 -0.13182 30 5PX -0.58118 0.00000 0.68790 0.00000 0.00000 31 5PY 0.00000 -1.64515 0.00000 1.18759 0.41630 32 5PZ 0.00000 1.11267 0.00000 -0.39717 -0.50841 33 3 H 1S 0.00000 -0.64214 0.00000 -0.39263 1.32112 34 2S 0.00000 -5.27306 0.00000 -3.21912 2.51937 35 3S 0.00000 -0.64472 0.00000 -0.39388 0.09339 36 4PX 0.79129 0.00000 0.83550 0.00000 0.00000 37 4PY 0.00000 0.19764 0.00000 0.71983 1.13546 38 4PZ 0.00000 0.67303 0.00000 -0.29458 0.13182 39 5PX -0.58118 0.00000 -0.68790 0.00000 0.00000 40 5PY 0.00000 -1.64515 0.00000 -1.18759 0.41630 41 5PZ 0.00000 -1.11267 0.00000 -0.39717 0.50841 41 (A1)--V Eigenvalues -- 3.01861 1 1 C 1S -0.10225 2 2S 0.53863 3 3S 5.61071 4 4S 0.94064 5 5PX 0.00000 6 5PY 0.00000 7 5PZ -0.55048 8 6PX 0.00000 9 6PY 0.00000 10 6PZ -1.51373 11 7PX 0.00000 12 7PY 0.00000 13 7PZ -0.20511 14 8D 0 -0.81795 15 8D+1 0.00000 16 8D-1 0.00000 17 8D+2 -1.58461 18 8D-2 0.00000 19 9D 0 0.21467 20 9D+1 0.00000 21 9D-1 0.00000 22 9D+2 0.01637 23 9D-2 0.00000 24 2 H 1S -1.58247 25 2S -2.42935 26 3S -0.13670 27 4PX 0.00000 28 4PY 0.95372 29 4PZ -0.84628 30 5PX 0.00000 31 5PY 0.88036 32 5PZ 0.09131 33 3 H 1S -1.58247 34 2S -2.42935 35 3S -0.13670 36 4PX 0.00000 37 4PY -0.95372 38 4PZ -0.84628 39 5PX 0.00000 40 5PY -0.88036 41 5PZ 0.09131 Alpha Density Matrix: 1 2 3 4 5 1 1 C 1S 1.03554 2 2S -0.06658 0.18588 3 3S -0.10443 0.17620 0.19944 4 4S -0.00392 -0.00265 0.00745 0.00317 5 5PX 0.00000 0.00000 0.00000 0.00000 0.38835 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.02569 0.07241 0.16527 0.02968 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.29706 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.02048 0.06468 0.12730 0.02007 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.03045 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ -0.00071 0.00417 0.00878 0.00148 0.00000 14 8D 0 -0.00107 0.00186 0.00440 0.00081 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00429 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 -0.00082 0.00067 0.00484 0.00132 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00060 0.00284 0.00029 -0.00080 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00081 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 -0.00161 0.00772 0.00647 -0.00037 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S -0.03718 0.07289 0.03015 -0.01351 0.00000 25 2S 0.00690 0.00758 -0.01246 -0.00627 0.00000 26 3S -0.00023 0.00236 0.00043 -0.00060 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.01327 28 4PY 0.00504 -0.00908 -0.00521 0.00123 0.00000 29 4PZ -0.00331 0.00661 0.00779 0.00038 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00110 31 5PY -0.00321 -0.00023 -0.00049 -0.00011 0.00000 32 5PZ 0.00122 0.00061 -0.00258 -0.00100 0.00000 33 3 H 1S -0.03718 0.07289 0.03015 -0.01351 0.00000 34 2S 0.00690 0.00758 -0.01246 -0.00627 0.00000 35 3S -0.00023 0.00236 0.00043 -0.00060 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 0.01327 37 4PY -0.00504 0.00908 0.00521 -0.00123 0.00000 38 4PZ -0.00331 0.00661 0.00779 0.00038 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00110 40 5PY 0.00321 0.00023 0.00049 0.00011 0.00000 41 5PZ 0.00122 0.00061 -0.00258 -0.00100 0.00000 6 7 8 9 10 6 5PY 0.18862 7 5PZ 0.00000 0.33210 8 6PX 0.00000 0.00000 0.22723 9 6PY 0.01854 0.00000 0.00000 0.00182 10 6PZ 0.00000 0.23305 0.00000 0.00000 0.16468 11 7PX 0.00000 0.00000 0.02329 0.00000 0.00000 12 7PY -0.01509 0.00000 0.00000 -0.00148 0.00000 13 7PZ 0.00000 0.01690 0.00000 0.00000 0.01190 14 8D 0 0.00000 0.00897 0.00000 0.00000 0.00629 15 8D+1 0.00000 0.00000 0.00328 0.00000 0.00000 16 8D-1 -0.01009 0.00000 0.00000 -0.00099 0.00000 17 8D+2 0.00000 0.01339 0.00000 0.00000 0.00921 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 -0.00639 0.00000 0.00000 -0.00414 20 9D+1 0.00000 0.00000 -0.00062 0.00000 0.00000 21 9D-1 0.01203 0.00000 0.00000 0.00118 0.00000 22 9D+2 0.00000 0.00049 0.00000 0.00000 0.00097 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.14652 -0.09551 0.00000 0.01440 -0.05941 25 2S 0.11664 -0.05757 0.00000 0.01147 -0.03873 26 3S 0.01704 -0.00468 0.00000 0.00167 -0.00301 27 4PX 0.00000 0.00000 0.01015 0.00000 0.00000 28 4PY -0.00737 0.00739 0.00000 -0.00072 0.00432 29 4PZ 0.00534 0.00723 0.00000 0.00053 0.00548 30 5PX 0.00000 0.00000 0.00084 0.00000 0.00000 31 5PY -0.02235 -0.00137 0.00000 -0.00220 -0.00096 32 5PZ 0.00535 -0.00952 0.00000 0.00053 -0.00646 33 3 H 1S -0.14652 -0.09551 0.00000 -0.01440 -0.05941 34 2S -0.11664 -0.05757 0.00000 -0.01147 -0.03873 35 3S -0.01704 -0.00468 0.00000 -0.00167 -0.00301 36 4PX 0.00000 0.00000 0.01015 0.00000 0.00000 37 4PY -0.00737 -0.00739 0.00000 -0.00072 -0.00432 38 4PZ -0.00534 0.00723 0.00000 -0.00053 0.00548 39 5PX 0.00000 0.00000 0.00084 0.00000 0.00000 40 5PY -0.02235 0.00137 0.00000 -0.00220 0.00096 41 5PZ -0.00535 -0.00952 0.00000 -0.00053 -0.00646 11 12 13 14 15 11 7PX 0.00239 12 7PY 0.00000 0.00121 13 7PZ 0.00000 0.00000 0.00086 14 8D 0 0.00000 0.00000 0.00046 0.00024 15 8D+1 0.00034 0.00000 0.00000 0.00000 0.00005 16 8D-1 0.00000 0.00081 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00067 0.00036 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -0.00031 -0.00018 0.00000 20 9D+1 -0.00006 0.00000 0.00000 0.00000 -0.00001 21 9D-1 0.00000 -0.00096 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00005 0.00001 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 -0.01172 -0.00460 -0.00263 0.00000 25 2S 0.00000 -0.00933 -0.00287 -0.00157 0.00000 26 3S 0.00000 -0.00136 -0.00023 -0.00013 0.00000 27 4PX 0.00104 0.00000 0.00000 0.00000 0.00015 28 4PY 0.00000 0.00059 0.00035 0.00021 0.00000 29 4PZ 0.00000 -0.00043 0.00038 0.00019 0.00000 30 5PX 0.00009 0.00000 0.00000 0.00000 0.00001 31 5PY 0.00000 0.00179 -0.00007 -0.00004 0.00000 32 5PZ 0.00000 -0.00043 -0.00048 -0.00026 0.00000 33 3 H 1S 0.00000 0.01172 -0.00460 -0.00263 0.00000 34 2S 0.00000 0.00933 -0.00287 -0.00157 0.00000 35 3S 0.00000 0.00136 -0.00023 -0.00013 0.00000 36 4PX 0.00104 0.00000 0.00000 0.00000 0.00015 37 4PY 0.00000 0.00059 -0.00035 -0.00021 0.00000 38 4PZ 0.00000 0.00043 0.00038 0.00019 0.00000 39 5PX 0.00009 0.00000 0.00000 0.00000 0.00001 40 5PY 0.00000 0.00179 0.00007 0.00004 0.00000 41 5PZ 0.00000 0.00043 -0.00048 -0.00026 0.00000 16 17 18 19 20 16 8D-1 0.00054 17 8D+2 0.00000 0.00057 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 -0.00031 0.00000 0.00023 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 -0.00064 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 -0.00008 0.00000 0.00018 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S -0.00784 -0.00508 0.00000 0.00417 0.00000 25 2S -0.00624 -0.00259 0.00000 0.00161 0.00000 26 3S -0.00091 -0.00023 0.00000 0.00017 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00003 28 4PY 0.00039 0.00044 0.00000 -0.00041 0.00000 29 4PZ -0.00029 0.00023 0.00000 -0.00001 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00120 -0.00005 0.00000 0.00003 0.00000 32 5PZ -0.00029 -0.00042 0.00000 0.00025 0.00000 33 3 H 1S 0.00784 -0.00508 0.00000 0.00417 0.00000 34 2S 0.00624 -0.00259 0.00000 0.00161 0.00000 35 3S 0.00091 -0.00023 0.00000 0.00017 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00003 37 4PY 0.00039 -0.00044 0.00000 0.00041 0.00000 38 4PZ 0.00029 0.00023 0.00000 -0.00001 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY 0.00120 0.00005 0.00000 -0.00003 0.00000 41 5PZ 0.00029 -0.00042 0.00000 0.00025 0.00000 21 22 23 24 25 21 9D-1 0.00077 22 9D+2 0.00000 0.00034 23 9D-2 0.00000 0.00000 0.00000 24 2 H 1S 0.00935 0.00404 0.00000 0.19304 25 2S 0.00744 0.00083 0.00000 0.11815 0.08459 26 3S 0.00109 0.00015 0.00000 0.01644 0.01175 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY -0.00047 -0.00047 0.00000 -0.01376 -0.00709 29 4PZ 0.00034 0.00024 0.00000 0.00486 0.00264 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY -0.00143 0.00000 0.00000 -0.01689 -0.01360 32 5PZ 0.00034 0.00011 0.00000 0.00836 0.00529 33 3 H 1S -0.00935 0.00404 0.00000 -0.03460 -0.06307 34 2S -0.00744 0.00083 0.00000 -0.06307 -0.05968 35 3S -0.00109 0.00015 0.00000 -0.01003 -0.00932 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY -0.00047 0.00047 0.00000 0.00231 -0.00203 38 4PZ -0.00034 0.00024 0.00000 -0.00344 -0.00397 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY -0.00143 0.00000 0.00000 -0.01783 -0.01403 41 5PZ -0.00034 0.00011 0.00000 0.00004 -0.00133 26 27 28 29 30 26 3S 0.00167 27 4PX 0.00000 0.00045 28 4PY -0.00098 0.00000 0.00113 29 4PZ 0.00048 0.00000 -0.00037 0.00046 30 5PX 0.00000 0.00004 0.00000 0.00000 0.00000 31 5PY -0.00200 0.00000 0.00083 -0.00066 0.00000 32 5PZ 0.00067 0.00000 -0.00059 0.00002 0.00000 33 3 H 1S -0.01003 0.00000 -0.00231 -0.00344 0.00000 34 2S -0.00932 0.00000 0.00203 -0.00397 0.00000 35 3S -0.00140 0.00000 0.00035 -0.00048 0.00000 36 4PX 0.00000 0.00045 0.00000 0.00000 0.00004 37 4PY -0.00035 0.00000 -0.00055 -0.00005 0.00000 38 4PZ -0.00048 0.00000 0.00005 0.00016 0.00000 39 5PX 0.00000 0.00004 0.00000 0.00000 0.00000 40 5PY -0.00204 0.00000 0.00091 -0.00061 0.00000 41 5PZ -0.00029 0.00000 -0.00017 -0.00028 0.00000 31 32 33 34 35 31 5PY 0.00266 32 5PZ -0.00060 0.00047 33 3 H 1S 0.01783 0.00004 0.19304 34 2S 0.01403 -0.00133 0.11815 0.08459 35 3S 0.00204 -0.00029 0.01644 0.01175 0.00167 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY 0.00091 0.00017 0.01376 0.00709 0.00098 38 4PZ 0.00061 -0.00028 0.00486 0.00264 0.00048 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY 0.00263 -0.00067 0.01689 0.01360 0.00200 41 5PZ 0.00067 0.00017 0.00836 0.00529 0.00067 36 37 38 39 40 36 4PX 0.00045 37 4PY 0.00000 0.00113 38 4PZ 0.00000 0.00037 0.00046 39 5PX 0.00004 0.00000 0.00000 0.00000 40 5PY 0.00000 0.00083 0.00066 0.00000 0.00266 41 5PZ 0.00000 0.00059 0.00002 0.00000 0.00060 41 41 5PZ 0.00047 Beta Density Matrix: 1 2 3 4 5 1 1 C 1S 1.02882 2 2S -0.04952 0.14260 3 3S -0.07564 0.10317 0.07621 4 4S -0.00016 -0.01220 -0.00865 0.00106 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.02055 -0.04489 -0.03268 0.00382 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.01253 -0.01908 -0.01403 0.00161 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00166 -0.00185 -0.00138 0.00015 0.00000 14 8D 0 0.00018 -0.00130 -0.00093 0.00011 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00096 -0.00383 -0.00275 0.00033 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00132 0.00466 0.00336 -0.00040 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 -0.00123 0.00676 0.00484 -0.00058 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S -0.04662 0.09686 0.07058 -0.00823 0.00000 25 2S -0.00030 0.02583 0.01835 -0.00225 0.00000 26 3S -0.00074 0.00367 0.00263 -0.00032 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00563 -0.01058 -0.00773 0.00090 0.00000 29 4PZ -0.00210 0.00353 0.00259 -0.00030 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY -0.00340 0.00025 0.00031 -0.00001 0.00000 32 5PZ 0.00001 0.00369 0.00262 -0.00032 0.00000 33 3 H 1S -0.04662 0.09686 0.07058 -0.00823 0.00000 34 2S -0.00030 0.02583 0.01835 -0.00225 0.00000 35 3S -0.00074 0.00367 0.00263 -0.00032 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY -0.00563 0.01058 0.00773 -0.00090 0.00000 38 4PZ -0.00210 0.00353 0.00259 -0.00030 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY 0.00340 -0.00025 -0.00031 0.00001 0.00000 41 5PZ 0.00001 0.00369 0.00262 -0.00032 0.00000 6 7 8 9 10 6 5PY 0.18862 7 5PZ 0.00000 0.01416 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.01854 0.00000 0.00000 0.00182 10 6PZ 0.00000 0.00603 0.00000 0.00000 0.00259 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY -0.01509 0.00000 0.00000 -0.00148 0.00000 13 7PZ 0.00000 0.00059 0.00000 0.00000 0.00025 14 8D 0 0.00000 0.00041 0.00000 0.00000 0.00017 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 -0.01009 0.00000 0.00000 -0.00099 0.00000 17 8D+2 0.00000 0.00120 0.00000 0.00000 0.00051 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 -0.00147 0.00000 0.00000 -0.00062 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.01203 0.00000 0.00000 0.00118 0.00000 22 9D+2 0.00000 -0.00212 0.00000 0.00000 -0.00090 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.14652 -0.03056 0.00000 0.01440 -0.01303 25 2S 0.11664 -0.00809 0.00000 0.01147 -0.00340 26 3S 0.01704 -0.00115 0.00000 0.00167 -0.00049 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY -0.00737 0.00334 0.00000 -0.00072 0.00143 29 4PZ 0.00534 -0.00112 0.00000 0.00053 -0.00048 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY -0.02235 -0.00009 0.00000 -0.00220 -0.00005 32 5PZ 0.00535 -0.00116 0.00000 0.00053 -0.00049 33 3 H 1S -0.14652 -0.03056 0.00000 -0.01440 -0.01303 34 2S -0.11664 -0.00809 0.00000 -0.01147 -0.00340 35 3S -0.01704 -0.00115 0.00000 -0.00167 -0.00049 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY -0.00737 -0.00334 0.00000 -0.00072 -0.00143 38 4PZ -0.00534 -0.00112 0.00000 -0.00053 -0.00048 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY -0.02235 0.00009 0.00000 -0.00220 0.00005 41 5PZ -0.00535 -0.00116 0.00000 -0.00053 -0.00049 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00121 13 7PZ 0.00000 0.00000 0.00003 14 8D 0 0.00000 0.00000 0.00002 0.00001 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00081 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00005 0.00003 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -0.00006 -0.00004 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 -0.00096 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 -0.00009 -0.00006 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 -0.01172 -0.00127 -0.00088 0.00000 25 2S 0.00000 -0.00933 -0.00033 -0.00024 0.00000 26 3S 0.00000 -0.00136 -0.00005 -0.00003 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00059 0.00014 0.00010 0.00000 29 4PZ 0.00000 -0.00043 -0.00005 -0.00003 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00179 -0.00001 0.00000 0.00000 32 5PZ 0.00000 -0.00043 -0.00005 -0.00003 0.00000 33 3 H 1S 0.00000 0.01172 -0.00127 -0.00088 0.00000 34 2S 0.00000 0.00933 -0.00033 -0.00024 0.00000 35 3S 0.00000 0.00136 -0.00005 -0.00003 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY 0.00000 0.00059 -0.00014 -0.00010 0.00000 38 4PZ 0.00000 0.00043 -0.00005 -0.00003 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY 0.00000 0.00179 0.00001 0.00000 0.00000 41 5PZ 0.00000 0.00043 -0.00005 -0.00003 0.00000 16 17 18 19 20 16 8D-1 0.00054 17 8D+2 0.00000 0.00010 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 -0.00013 0.00000 0.00015 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 -0.00064 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 -0.00018 0.00000 0.00022 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S -0.00784 -0.00259 0.00000 0.00316 0.00000 25 2S -0.00624 -0.00070 0.00000 0.00085 0.00000 26 3S -0.00091 -0.00010 0.00000 0.00012 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00039 0.00028 0.00000 -0.00034 0.00000 29 4PZ -0.00029 -0.00009 0.00000 0.00012 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00120 -0.00001 0.00000 0.00001 0.00000 32 5PZ -0.00029 -0.00010 0.00000 0.00012 0.00000 33 3 H 1S 0.00784 -0.00259 0.00000 0.00316 0.00000 34 2S 0.00624 -0.00070 0.00000 0.00085 0.00000 35 3S 0.00091 -0.00010 0.00000 0.00012 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY 0.00039 -0.00028 0.00000 0.00034 0.00000 38 4PZ 0.00029 -0.00009 0.00000 0.00012 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY 0.00120 0.00001 0.00000 -0.00001 0.00000 41 5PZ 0.00029 -0.00010 0.00000 0.00012 0.00000 21 22 23 24 25 21 9D-1 0.00077 22 9D+2 0.00000 0.00032 23 9D-2 0.00000 0.00000 0.00000 24 2 H 1S 0.00935 0.00458 0.00000 0.17977 25 2S 0.00744 0.00123 0.00000 0.10804 0.07689 26 3S 0.00109 0.00017 0.00000 0.01572 0.01120 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY -0.00047 -0.00050 0.00000 -0.01294 -0.00646 29 4PZ 0.00034 0.00017 0.00000 0.00656 0.00394 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY -0.00143 0.00001 0.00000 -0.01715 -0.01380 32 5PZ 0.00034 0.00018 0.00000 0.00665 0.00399 33 3 H 1S -0.00935 0.00458 0.00000 -0.04787 -0.07318 34 2S -0.00744 0.00123 0.00000 -0.07318 -0.06738 35 3S -0.00109 0.00017 0.00000 -0.01075 -0.00987 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY -0.00047 0.00050 0.00000 0.00148 -0.00266 38 4PZ -0.00034 0.00017 0.00000 -0.00174 -0.00267 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY -0.00143 -0.00001 0.00000 -0.01757 -0.01384 41 5PZ -0.00034 0.00018 0.00000 -0.00166 -0.00263 26 27 28 29 30 26 3S 0.00163 27 4PX 0.00000 0.00000 28 4PY -0.00094 0.00000 0.00108 29 4PZ 0.00057 0.00000 -0.00047 0.00024 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY -0.00201 0.00000 0.00085 -0.00062 0.00000 32 5PZ 0.00058 0.00000 -0.00048 0.00024 0.00000 33 3 H 1S -0.01075 0.00000 -0.00148 -0.00174 0.00000 34 2S -0.00987 0.00000 0.00266 -0.00267 0.00000 35 3S -0.00144 0.00000 0.00039 -0.00039 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY -0.00039 0.00000 -0.00050 0.00006 0.00000 38 4PZ -0.00039 0.00000 -0.00006 -0.00006 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY -0.00202 0.00000 0.00090 -0.00064 0.00000 41 5PZ -0.00039 0.00000 -0.00006 -0.00006 0.00000 31 32 33 34 35 31 5PY 0.00266 32 5PZ -0.00063 0.00025 33 3 H 1S 0.01757 -0.00166 0.17977 34 2S 0.01384 -0.00263 0.10804 0.07689 35 3S 0.00202 -0.00039 0.01572 0.01120 0.00163 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY 0.00090 0.00006 0.01294 0.00646 0.00094 38 4PZ 0.00064 -0.00006 0.00656 0.00394 0.00057 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY 0.00264 -0.00064 0.01715 0.01380 0.00201 41 5PZ 0.00064 -0.00005 0.00665 0.00399 0.00058 36 37 38 39 40 36 4PX 0.00000 37 4PY 0.00000 0.00108 38 4PZ 0.00000 0.00047 0.00024 39 5PX 0.00000 0.00000 0.00000 0.00000 40 5PY 0.00000 0.00085 0.00062 0.00000 0.00266 41 5PZ 0.00000 0.00048 0.00024 0.00000 0.00063 41 41 5PZ 0.00025 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06436 2 2S -0.02393 0.32848 3 3S -0.03234 0.22361 0.27565 4 4S -0.00030 -0.00631 -0.00092 0.00423 5 5PX 0.00000 0.00000 0.00000 0.00000 0.38835 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.15767 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00463 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S -0.00452 0.05851 0.04665 -0.00740 0.00000 25 2S 0.00060 0.01591 0.00436 -0.00627 0.00000 26 3S -0.00005 0.00170 0.00171 -0.00082 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00302 28 4PY -0.00101 0.00738 0.00291 -0.00011 0.00000 29 4PZ -0.00022 0.00162 0.00100 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00034 31 5PY 0.00084 -0.00001 0.00010 0.00003 0.00000 32 5PZ 0.00007 0.00097 0.00001 -0.00014 0.00000 33 3 H 1S -0.00452 0.05851 0.04665 -0.00740 0.00000 34 2S 0.00060 0.01591 0.00436 -0.00627 0.00000 35 3S -0.00005 0.00170 0.00171 -0.00082 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00302 37 4PY -0.00101 0.00738 0.00291 -0.00011 0.00000 38 4PZ -0.00022 0.00162 0.00100 0.00000 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00034 40 5PY 0.00084 -0.00001 0.00010 0.00003 0.00000 41 5PZ 0.00007 0.00097 0.00001 -0.00014 0.00000 6 7 8 9 10 6 5PY 0.37724 7 5PZ 0.00000 0.34626 8 6PX 0.00000 0.00000 0.22723 9 6PY 0.01968 0.00000 0.00000 0.00365 10 6PZ 0.00000 0.12690 0.00000 0.00000 0.16727 11 7PX 0.00000 0.00000 0.01397 0.00000 0.00000 12 7PY -0.00459 0.00000 0.00000 -0.00178 0.00000 13 7PZ 0.00000 0.00266 0.00000 0.00000 0.00729 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.10753 0.01971 0.00000 0.01494 0.01601 25 2S 0.04485 0.00538 0.00000 0.01119 0.00876 26 3S 0.00106 0.00008 0.00000 0.00046 0.00021 27 4PX 0.00000 0.00000 0.00299 0.00000 0.00000 28 4PY 0.00463 0.00248 0.00000 -0.00005 0.00064 29 4PZ 0.00246 0.00079 0.00000 0.00012 0.00124 30 5PX 0.00000 0.00000 0.00062 0.00000 0.00000 31 5PY -0.00270 -0.00016 0.00000 -0.00156 -0.00016 32 5PZ 0.00115 -0.00284 0.00000 0.00017 -0.00463 33 3 H 1S 0.10753 0.01971 0.00000 0.01494 0.01601 34 2S 0.04485 0.00538 0.00000 0.01119 0.00876 35 3S 0.00106 0.00008 0.00000 0.00046 0.00021 36 4PX 0.00000 0.00000 0.00299 0.00000 0.00000 37 4PY 0.00463 0.00248 0.00000 -0.00005 0.00064 38 4PZ 0.00246 0.00079 0.00000 0.00012 0.00124 39 5PX 0.00000 0.00000 0.00062 0.00000 0.00000 40 5PY -0.00270 -0.00016 0.00000 -0.00156 -0.00016 41 5PZ 0.00115 -0.00284 0.00000 0.00017 -0.00463 11 12 13 14 15 11 7PX 0.00239 12 7PY 0.00000 0.00241 13 7PZ 0.00000 0.00000 0.00089 14 8D 0 0.00000 0.00000 0.00000 0.00025 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00005 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 -0.00011 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 -0.00519 0.00055 0.00038 0.00000 25 2S 0.00000 -0.00750 0.00055 0.00004 0.00000 26 3S 0.00000 -0.00080 0.00003 0.00000 0.00000 27 4PX 0.00012 0.00000 0.00000 0.00000 -0.00003 28 4PY 0.00000 0.00010 0.00001 -0.00002 0.00000 29 4PZ 0.00000 -0.00001 0.00004 -0.00004 0.00000 30 5PX 0.00005 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00154 0.00000 0.00000 0.00000 32 5PZ 0.00000 -0.00004 -0.00028 0.00003 0.00000 33 3 H 1S 0.00000 -0.00519 0.00055 0.00038 0.00000 34 2S 0.00000 -0.00750 0.00055 0.00004 0.00000 35 3S 0.00000 -0.00080 0.00003 0.00000 0.00000 36 4PX 0.00012 0.00000 0.00000 0.00000 -0.00003 37 4PY 0.00000 0.00010 0.00001 -0.00002 0.00000 38 4PZ 0.00000 -0.00001 0.00004 -0.00004 0.00000 39 5PX 0.00005 0.00000 0.00000 0.00000 0.00000 40 5PY 0.00000 0.00154 0.00000 0.00000 0.00000 41 5PZ 0.00000 -0.00004 -0.00028 0.00003 0.00000 16 17 18 19 20 16 8D-1 0.00108 17 8D+2 0.00000 0.00067 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00038 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 -0.00065 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 -0.00013 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00398 0.00228 0.00000 -0.00079 0.00000 25 2S 0.00061 0.00019 0.00000 -0.00014 0.00000 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00017 0.00003 0.00000 0.00011 0.00000 29 4PZ -0.00014 -0.00003 0.00000 -0.00002 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY -0.00004 0.00001 0.00000 -0.00001 0.00000 32 5PZ -0.00010 0.00002 0.00000 -0.00010 0.00000 33 3 H 1S 0.00398 0.00228 0.00000 -0.00079 0.00000 34 2S 0.00061 0.00019 0.00000 -0.00014 0.00000 35 3S 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY 0.00017 0.00003 0.00000 0.00011 0.00000 38 4PZ -0.00014 -0.00003 0.00000 -0.00002 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY -0.00004 0.00001 0.00000 -0.00001 0.00000 41 5PZ -0.00010 0.00002 0.00000 -0.00010 0.00000 21 22 23 24 25 21 9D-1 0.00153 22 9D+2 0.00000 0.00066 23 9D-2 0.00000 0.00000 0.00000 24 2 H 1S -0.00464 -0.00251 0.00000 0.37281 25 2S -0.00202 -0.00033 0.00000 0.15491 0.16147 26 3S -0.00003 -0.00001 0.00000 0.00977 0.01624 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00002 0.00019 0.00000 0.00000 0.00000 29 4PZ 0.00020 -0.00003 0.00000 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00031 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00032 -0.00002 0.00000 0.00000 0.00000 33 3 H 1S -0.00464 -0.00251 0.00000 -0.00249 -0.02347 34 2S -0.00202 -0.00033 0.00000 -0.02347 -0.05368 35 3S -0.00003 -0.00001 0.00000 -0.00425 -0.00968 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY 0.00002 0.00019 0.00000 0.00015 -0.00058 38 4PZ 0.00020 -0.00003 0.00000 0.00000 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY 0.00031 0.00000 0.00000 -0.01201 -0.01443 41 5PZ 0.00032 -0.00002 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.00331 27 4PX 0.00000 0.00045 28 4PY 0.00000 0.00000 0.00220 29 4PZ 0.00000 0.00000 0.00000 0.00070 30 5PX 0.00000 0.00002 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00079 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00012 0.00000 33 3 H 1S -0.00425 0.00000 0.00015 0.00000 0.00000 34 2S -0.00968 0.00000 -0.00058 0.00000 0.00000 35 3S -0.00231 0.00000 -0.00003 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY -0.00003 0.00000 0.00006 0.00000 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY -0.00093 0.00000 -0.00037 0.00000 0.00000 41 5PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 31 32 33 34 35 31 5PY 0.00532 32 5PZ 0.00000 0.00072 33 3 H 1S -0.01201 0.00000 0.37281 34 2S -0.01443 0.00000 0.15491 0.16147 35 3S -0.00093 0.00000 0.00977 0.01624 0.00331 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY -0.00037 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY -0.00193 0.00000 0.00000 0.00000 0.00000 41 5PZ 0.00000 0.00004 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PX 0.00045 37 4PY 0.00000 0.00220 38 4PZ 0.00000 0.00000 0.00070 39 5PX 0.00002 0.00000 0.00000 0.00000 40 5PY 0.00000 0.00079 0.00000 0.00000 0.00532 41 5PZ 0.00000 0.00000 0.00012 0.00000 0.00000 41 41 5PZ 0.00072 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99919 0.99971 0.99948 0.00023 2 2S 0.69404 0.38032 0.31372 0.06660 3 3S 0.57946 0.34059 0.23887 0.10171 4 4S -0.03272 -0.01231 -0.02041 0.00810 5 5PX 0.55737 0.55737 0.00000 0.55737 6 5PY 0.71027 0.35514 0.35514 0.00000 7 5PZ 0.52670 0.49772 0.02898 0.46874 8 6PX 0.40608 0.40608 0.00000 0.40608 9 6PY 0.07207 0.03604 0.03604 0.00000 10 6PZ 0.34557 0.33298 0.01259 0.32039 11 7PX 0.02133 0.02133 0.00000 0.02133 12 7PY -0.02777 -0.01388 -0.01388 0.00000 13 7PZ 0.01263 0.01206 0.00057 0.01149 14 8D 0 0.00093 0.00072 0.00021 0.00052 15 8D+1 -0.00001 -0.00001 0.00000 -0.00001 16 8D-1 0.00937 0.00469 0.00469 0.00000 17 8D+2 0.00555 0.00384 0.00171 0.00214 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00163 -0.00097 -0.00066 -0.00031 20 9D+1 0.00001 0.00001 0.00000 0.00001 21 9D-1 -0.01081 -0.00541 -0.00541 0.00000 22 9D+2 -0.00487 -0.00218 -0.00269 0.00051 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.74091 0.37849 0.36242 0.01607 25 2S 0.30694 0.15270 0.15424 -0.00153 26 3S 0.01567 0.00758 0.00809 -0.00051 27 4PX 0.00658 0.00658 0.00000 0.00658 28 4PY 0.01968 0.01000 0.00968 0.00033 29 4PZ 0.00777 0.00566 0.00211 0.00355 30 5PX 0.00104 0.00104 0.00000 0.00104 31 5PY -0.02540 -0.01259 -0.01280 0.00021 32 5PZ -0.00456 -0.00636 0.00180 -0.00816 33 3 H 1S 0.74091 0.37849 0.36242 0.01607 34 2S 0.30694 0.15270 0.15424 -0.00153 35 3S 0.01567 0.00758 0.00809 -0.00051 36 4PX 0.00658 0.00658 0.00000 0.00658 37 4PY 0.01968 0.01000 0.00968 0.00033 38 4PZ 0.00777 0.00566 0.00211 0.00355 39 5PX 0.00104 0.00104 0.00000 0.00104 40 5PY -0.02540 -0.01259 -0.01280 0.00021 41 5PZ -0.00456 -0.00636 0.00180 -0.00816 Condensed to atoms (all electrons): 1 2 3 1 C 5.163735 0.349514 0.349514 2 H 0.349514 0.910681 -0.191577 3 H 0.349514 -0.191577 0.910681 Atomic-Atomic Spin Densities. 1 2 3 1 C 2.019250 -0.027183 -0.027183 2 H -0.027183 0.036836 0.007906 3 H -0.027183 0.007906 0.036836 Mulliken charges and spin densities: 1 2 1 C 0.137237 1.964884 2 H -0.068618 0.017558 3 H -0.068618 0.017558 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 2.000000 Electronic spatial extent (au): = 24.3272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5864 Tot= 0.5864 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2978 YY= -5.8818 ZZ= -7.7475 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9888 YY= 1.4273 ZZ= -0.4385 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0220 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3657 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9589 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.5836 YYYY= -13.2267 ZZZZ= -10.7763 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.5588 XXZZ= -3.5811 YYZZ= -4.1881 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.140519694204D+00 E-N=-1.027200208366D+02 KE= 3.887628213514D+01 Symmetry A1 KE= 3.580721078546D+01 Symmetry A2 KE= 3.055774892793D-34 Symmetry B1 KE= 1.139521298109D+00 Symmetry B2 KE= 1.929550051572D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -11.273136 16.040118 2 (A1)--O -0.942461 1.251698 3 (B2)--O -0.625106 0.964775 4 (A1)--O -0.447835 1.223578 5 (B1)--O -0.401698 1.139521 6 (A1)--V 0.037985 0.079116 7 (B2)--V 0.056175 0.075671 8 (A1)--V 0.111475 0.170800 9 (B1)--V 0.115970 0.189126 10 (B2)--V 0.159784 0.199197 11 (A1)--V 0.173388 0.284234 12 (A1)--V 0.244108 0.579796 13 (B2)--V 0.298768 0.569366 14 (A2)--V 0.344895 0.422482 15 (A1)--V 0.393741 0.531627 16 (B1)--V 0.407718 0.508781 17 (B2)--V 0.460201 0.593017 18 (A1)--V 0.489863 0.663483 19 (B2)--V 0.515457 0.583813 20 (B1)--V 0.517682 0.669457 21 (A1)--V 0.540544 0.829741 22 (A1)--V 0.607005 1.081355 23 (B2)--V 0.636449 0.797979 24 (A2)--V 0.642865 0.715913 25 (A1)--V 0.855001 1.829155 26 (B1)--V 0.857327 1.964334 27 (B2)--V 0.972258 2.177753 28 (A1)--V 1.080724 1.995283 29 (B2)--V 1.415918 2.060791 30 (A2)--V 1.513194 2.013106 31 (B1)--V 1.585785 2.135315 32 (A1)--V 1.610775 2.143909 33 (A1)--V 1.677839 2.294223 34 (B2)--V 1.763609 2.289399 35 (A1)--V 1.994645 2.584811 36 (B1)--V 2.003611 2.495092 37 (B2)--V 2.299855 3.042974 38 (A2)--V 2.312554 2.766510 39 (A1)--V 2.367407 3.109649 40 (B2)--V 2.822345 4.440330 41 (A1)--V 3.018613 4.257728 Total kinetic energy from orbitals= 4.123938112663D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.38760 217.86915 77.74113 72.67333 2 H(1) 0.01179 26.34870 9.40187 8.78898 3 H(1) 0.01179 26.34870 9.40187 8.78898 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.671162 -1.051853 0.380691 2 Atom -0.051798 0.093043 -0.041245 3 Atom -0.051798 0.093043 -0.041245 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.079381 3 Atom 0.000000 0.000000 0.079381 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.0519 -141.149 -50.365 -47.082 0.0000 1.0000 0.0000 1 C(13) Bbb 0.3807 51.085 18.228 17.040 0.0000 0.0000 1.0000 Bcc 0.6712 90.063 32.137 30.042 1.0000 0.0000 0.0000 Baa -0.0781 -41.654 -14.863 -13.894 0.0000 0.4208 0.9071 2 H(1) Bbb -0.0518 -27.637 -9.862 -9.219 1.0000 0.0000 0.0000 Bcc 0.1299 69.292 24.725 23.113 0.0000 0.9071 -0.4208 Baa -0.0781 -41.654 -14.863 -13.894 0.0000 -0.4208 0.9071 3 H(1) Bbb -0.0518 -27.637 -9.862 -9.219 1.0000 0.0000 0.0000 Bcc 0.1299 69.292 24.725 23.113 0.0000 0.9071 0.4208 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 18:17:26 2019, MaxMem= 13421772800 cpu: 6.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H2(3)\LOOS\04-Apr-2 019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,3\C\H,1,1.0809 7342\H,1,1.08097342,2,133.83742404\\Version=ES64L-G09RevD.01\State=3-B 1\HF=-38.9228832\MP2=-39.0247545\MP3=-39.0423574\PUHF=-38.9228832\PMP2 -0=-39.0247545\MP4SDQ=-39.0450333\CCSD=-39.0457687\CCSD(T)=-39.048075\ RMSD=7.197e-09\PG=C02V [C2(C1),SGV(H2)]\\@ WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 18 minutes 57.6 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 18:17:26 2019.